2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine

C17H27N3O — CID 111713555

IUPAC2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine
SMILESCCCC1CC1N/C(=N/C)NCCCOc1ccccc1
InChIInChI=1S/C17H27N3O/c1-3-8-14-13-16(14)20-17(18-2)19-11-7-12-21-15-9-5-4-6-10-15/h4-6,9-10,14,16H,3,7-8,11-13H2,1-2H3,(H2,18,19,20)
InChIKeyKCUQKTWZXOYJPA-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.81
Rot. Bonds8

About 2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine

2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine (PubChem CID 111713555) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine
PubChem CID111713555
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine
SMILESCCCC1CC1N/C(=N/C)NCCCOc1ccccc1
InChIInChI=1S/C17H27N3O/c1-3-8-14-13-16(14)20-17(18-2)19-11-7-12-21-15-9-5-4-6-10-15/h4-6,9-10,14,16H,3,7-8,11-13H2,1-2H3,(H2,18,19,20)
InChIKeyKCUQKTWZXOYJPA-UHFFFAOYSA-N
XLogP2.81
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 111713498
1-(2-ethoxyethyl)-2-methyl-3-(2-propylcyclopropyl)guanidine
CID 111713493
1-cyclopropyl-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 75532438
1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 110914105
1-(2-butoxyethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006643
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine
CID 111418107
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 111713681
2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111787651
methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate
CID 111417601
methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate
CID 111005121
1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine
CID 111238889

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine?
The IUPAC name of 2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine (CID 111713555) is 2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine?
The canonical SMILES for 2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine is CCCC1CC1N/C(=N/C)NCCCOc1ccccc1.
What is the InChIKey of 2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine?
The InChIKey is KCUQKTWZXOYJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-8-14-13-16(14)20-17(18-2)19-11-7-12-21-15-9-5-4-6-10-15/h4-6,9-10,14,16H,3,7-8,11-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine?
2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine has a molecular weight of 289.42 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenoxypropyl)-3-(2-propylcyclopropyl)guanidine is sourced from PubChem (CID 111713555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).